3-fluoro-3-methyl-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene

C12H14F4N2 — CID 90162094

IUPAC3-fluoro-3-methyl-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
SMILESCC(C)n1nc(C(F)(F)F)c2c1CC1C2C1(C)F
InChIInChI=1S/C12H14F4N2/c1-5(2)18-7-4-6-9(11(6,3)13)8(7)10(17-18)12(14,15)16/h5-6,9H,4H2,1-3H3
InChIKeyPSVHCQGLTPBGCE-UHFFFAOYSA-N
MW262.25 g/mol
LogP3.48
Rot. Bonds1

About 3-fluoro-3-methyl-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene

3-fluoro-3-methyl-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene (PubChem CID 90162094) has the molecular formula C12H14F4N2 and a molecular weight of 262.25 g/mol. Its IUPAC name is 3-fluoro-3-methyl-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene.

Molecular Properties

Compound Name3-fluoro-3-methyl-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
PubChem CID90162094
Molecular FormulaC12H14F4N2
Molecular Weight262.25 g/mol
Exact Mass262.11
IUPAC Name3-fluoro-3-methyl-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
SMILESCC(C)n1nc(C(F)(F)F)c2c1CC1C2C1(C)F
InChIInChI=1S/C12H14F4N2/c1-5(2)18-7-4-6-9(11(6,3)13)8(7)10(17-18)12(14,15)16/h5-6,9H,4H2,1-3H3
InChIKeyPSVHCQGLTPBGCE-UHFFFAOYSA-N
XLogP3.48
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.25
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-methyl-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene?
The IUPAC name of 3-fluoro-3-methyl-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene (CID 90162094) is 3-fluoro-3-methyl-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene.
What is the SMILES notation for 3-fluoro-3-methyl-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene?
The canonical SMILES for 3-fluoro-3-methyl-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene is CC(C)n1nc(C(F)(F)F)c2c1CC1C2C1(C)F.
What is the InChIKey of 3-fluoro-3-methyl-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene?
The InChIKey is PSVHCQGLTPBGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F4N2/c1-5(2)18-7-4-6-9(11(6,3)13)8(7)10(17-18)12(14,15)16/h5-6,9H,4H2,1-3H3.
What are the key properties of 3-fluoro-3-methyl-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene?
3-fluoro-3-methyl-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene has a molecular weight of 262.25 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-methyl-7-propan-2-yl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene is sourced from PubChem (CID 90162094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).